[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate

C19H12Cl4N2O3S2 — CID 23738511

About [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate

[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate (PubChem CID 23738511) has the molecular formula C19H12Cl4N2O3S2 and a molecular weight of 522.26 g/mol. Its IUPAC name is [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate.

Molecular Properties

• Compound Name: [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate
• PubChem CID: 23738511
• Molecular Formula: C19H12Cl4N2O3S2
• Molecular Weight: 522.26 g/mol
• Exact Mass: 519.90
• IUPAC Name: [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate
• SMILES: O=C(COC(=O)CSc1ccc(Cl)c(Cl)c1Cl)Nc1nc(-c2ccccc2Cl)cs1
• InChI: InChI=1S/C19H12Cl4N2O3S2/c20-11-4-2-1-3-10(11)13-8-30-19(24-13)25-15(26)7-28-16(27)9-29-14-6-5-12(21)17(22)18(14)23/h1-6,8H,7,9H2,(H,24,25,26)
• InChIKey: FMFHROBNHLMKLD-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.26
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate?

The IUPAC name of [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate (CID 23738511) is [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate.

What is the SMILES notation for [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate?

The canonical SMILES for [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(Cl)c(Cl)c1Cl)Nc1nc(-c2ccccc2Cl)cs1.

What is the InChIKey of [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate?

The InChIKey is FMFHROBNHLMKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl4N2O3S2/c20-11-4-2-1-3-10(11)13-8-30-19(24-13)25-15(26)7-28-16(27)9-29-14-6-5-12(21)17(22)18(14)23/h1-6,8H,7,9H2,(H,24,25,26).

What are the key properties of [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate?

[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate has a molecular weight of 522.26 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)sulfanylacetate is sourced from PubChem (CID 23738511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).